PDBsum entry 4b83

Hydrolase

PDB id: 4b83

Contents

Protein chains

536 a.a.

Ligands

B3V ×4

EDO ×12

NAG ×3

PEG ×3

SO4 ×2

PE8

PG4

Waters ×374

PDB id:

4b83

Name:

Hydrolase

Title:

Mus musculus acetylcholinesterase in complex with n-(2-diethylamino- ethyl)-3-methoxy-benzenesulfonamide

Structure:

Acetylcholinesterase. Chain: a, b. Fragment: catalytic domain, residues 32-574. Synonym: ache. Engineered: yes. Other_details: ligand n-(2-diethylamino-ethyl)-3-methoxy- benzenesulfonamide

Source:

Mus musculus. House mouse. Organism_taxid: 10090. Expressed in: homo sapiens. Expression_system_taxid: 9606. Expression_system_cell_line: hek 293f.

Resolution:

2.40Å R-factor: 0.194 R-free: 0.222

Authors:

C.D.Andersson,N.Forsgren,C.Akfur,A.Allgardsson,L.Berg,W.Qian, F.Ekstrom,A.Linusson

Key ref:

C.D.Andersson et al. (2013). Divergent structure-activity relationships of structurally similar acetylcholinesterase inhibitors. J Med Chem, 56, 7615-7624. PubMed id: 23984975 DOI: 10.1021/jm400990p

Date:

24-Aug-12 Release date: 04-Sep-13

Protein chains

P21836  (ACES_MOUSE) -  Acetylcholinesterase from Mus musculus

Seq: 614 a.a.

Struc: 536 a.a.

Enzyme reactions

• Enzyme class: E.C.3.1.1.7 - acetylcholinesterase.
• Reaction: acetylcholine + H2O = choline + acetate + H⁺

acetylcholine (Bound ligand (Het Group name = NAG) matches with 41.18% similarity) + H2O = choline (Bound ligand (Het Group name = EDO) matches with 60.00% similarity) + acetate + H(+)

Molecule diagrams generated from .mol files obtained from the KEGG ftp site

reference

DOI no: 10.1021/jm400990p

J Med Chem 56:7615-7624 (2013)

PubMed id: 23984975

Divergent structure-activity relationships of structurally similar acetylcholinesterase inhibitors.

C.D.Andersson, N.Forsgren, C.Akfur, A.Allgardsson, L.Berg, C.Engdahl, W.Qian, F.Ekström, A.Linusson.

ABSTRACT

No abstract given.